Home Cart 0 Sign in  
X

[ CAS No. 5394-63-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 5394-63-8
Chemical Structure| 5394-63-8
Chemical Structure| 5394-63-8
Structure of 5394-63-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5394-63-8 ]

Related Doc. of [ 5394-63-8 ]

Alternatived Products of [ 5394-63-8 ]
Product Citations

Product Details of [ 5394-63-8 ]

CAS No. :5394-63-8 MDL No. :MFCD00040468
Formula : C7H10O3 Boiling Point : -
Linear Structure Formula :CH3COC(CH3)2OCOCH InChI Key :XFRBXZCBOYNMJP-UHFFFAOYSA-N
M.W : 142.15 Pubchem ID :79368
Synonyms :

Calculated chemistry of [ 5394-63-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.58
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.47
Solubility : 4.81 mg/ml ; 0.0338 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 4.17 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.24
Solubility : 8.27 mg/ml ; 0.0582 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.18

Safety of [ 5394-63-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P260-P202-P240-P210-P233-P201-P243-P241-P242-P264-P280-P370+P378-P308+P313-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235-P405 UN#:1993
Hazard Statements:H315-H319-H361-H373-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5394-63-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 5394-63-8 ]
  • Downstream synthetic route of [ 5394-63-8 ]

[ 5394-63-8 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 93304-66-6 ]
  • [ 5394-63-8 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 26, p. 5102 - 5105
[2] Journal of the American Chemical Society, 1989, vol. 111, # 6, p. 2186 - 2193
  • 2
  • [ 1694-31-1 ]
  • [ 5394-63-8 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 22, p. 4854 - 4860
  • 3
  • [ 674-82-8 ]
  • [ 67-64-1 ]
  • [ 5394-63-8 ]
Reference: [1] Liebigs Annalen der Chemie, 1982, # 9, p. 1753 - 1755
[2] Chemical & Pharmaceutical Bulletin, 1982, vol. 30, # 4, p. 1315 - 1321
  • 4
  • [ 674-82-8 ]
  • [ 5394-63-8 ]
Reference: [1] Zhurnal Obshchei Khimii, 1954, vol. 24, p. 239[2] Chem.Abstr., 1955, p. 4525
[3] Journal of the American Chemical Society, 1953, vol. 75, p. 5400
  • 5
  • [ 93304-64-4 ]
  • [ 5394-63-8 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 26, p. 5102 - 5105
  • 6
  • [ 93304-65-5 ]
  • [ 5394-63-8 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 26, p. 5102 - 5105
  • 7
  • [ 691-45-2 ]
  • [ 67-64-1 ]
  • [ 5394-63-8 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 12, p. 1295 - 1297
  • 8
  • [ 42490-66-4 ]
  • [ 5394-63-8 ]
  • [ 104687-80-1 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 22, p. 6000 - 6002
  • 9
  • [ 93304-66-6 ]
  • [ 1004-36-0 ]
  • [ 771-03-9 ]
  • [ 5394-63-8 ]
  • [ 4412-03-7 ]
  • [ 626-53-9 ]
Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, # 6, p. 2186 - 2193
  • 10
  • [ 463-51-4 ]
  • [ 5394-63-8 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 244
  • 11
  • [ 674-82-8 ]
  • [ 104-15-4 ]
  • [ 67-64-1 ]
  • [ 5394-63-8 ]
Reference: [1] Journal of Organic Chemistry, 1956, vol. 21, p. 821
[2] Journal of the American Chemical Society, 1953, vol. 75, p. 5400
[3] Journal of the American Chemical Society, 1955, vol. 77, p. 6641[4] Journal of the American Chemical Society, 1956, vol. 78, p. 6421
  • 12
  • [ 5394-63-8 ]
  • [ 124-40-3 ]
  • [ 2044-64-6 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 24, p. 7933 - 7936
[2] Chemistry - A European Journal, 2014, vol. 20, # 27, p. 8458 - 8466
[3] Drug Design, Development and Therapy, 2017, vol. 11, p. 407 - 418
  • 13
  • [ 5394-63-8 ]
  • [ 104-94-9 ]
  • [ 5437-98-9 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 87, p. 70915 - 70928
[2] Drug Design, Development and Therapy, 2017, vol. 11, p. 407 - 418
[3] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 11, p. 2952 - 2960
[4] Journal of the American Chemical Society, 2014, vol. 136, # 14, p. 5267 - 5270
  • 14
  • [ 5394-63-8 ]
  • [ 141-43-5 ]
  • [ 24309-97-5 ]
Reference: [1] ACS Combinatorial Science, 2012, vol. 14, # 2, p. 85 - 88
  • 15
  • [ 5394-63-8 ]
  • [ 6334-18-5 ]
  • [ 14205-39-1 ]
  • [ 138279-32-0 ]
  • [ 123853-39-4 ]
Reference: [1] Patent: WO2011/130852, 2011, A1, . Location in patent: Page/Page column 6
  • 16
  • [ 619-73-8 ]
  • [ 5394-63-8 ]
  • [ 61312-84-3 ]
Reference: [1] Synthetic Communications, 2000, vol. 30, # 10, p. 1725 - 1730
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 5394-63-8 ]

Esters

Chemical Structure| 85920-63-4

[ 85920-63-4 ]

5-(1-Hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Similarity: 0.73

Chemical Structure| 15568-85-1

[ 15568-85-1 ]

5-(Methoxymethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Similarity: 0.69

Chemical Structure| 137571-73-4

[ 137571-73-4 ]

5,7-Dihydroxy-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Similarity: 0.68

Chemical Structure| 3044-06-2

[ 3044-06-2 ]

Diethyl 2-(1-ethoxyethylidene)malonate

Similarity: 0.63

Chemical Structure| 675-10-5

[ 675-10-5 ]

4-Hydroxy-6-methyl-2-pyrone

Similarity: 0.63

Related Parent Nucleus of
[ 5394-63-8 ]

Other Aliphatic Heterocycles

Chemical Structure| 15568-85-1

[ 15568-85-1 ]

5-(Methoxymethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Similarity: 0.69

Chemical Structure| 1003-83-4

[ 1003-83-4 ]

2,2-Dimethyl-4,7-dihydro-1,3-dioxepine

Similarity: 0.53

Chemical Structure| 2033-24-1

[ 2033-24-1 ]

2,2-Dimethyl-1,3-dioxane-4,6-dione

Similarity: 0.51